methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate

C22H19ClN2O4 — CID 66717628

IUPACmethyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
SMILESCCc1[nH]c2c(Cl)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H19ClN2O4/c1-3-17-15(10-13-4-6-14(11-24)7-5-13)22(27)20-18(29-12-19(26)28-2)9-8-16(23)21(20)25-17/h4-9H,3,10,12H2,1-2H3,(H,25,27)
InChIKeyIAYYAMDSNJOQRW-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.76
Rot. Bonds6

About methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate

methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate (PubChem CID 66717628) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
PubChem CID66717628
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Namemethyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
SMILESCCc1[nH]c2c(Cl)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H19ClN2O4/c1-3-17-15(10-13-4-6-14(11-24)7-5-13)22(27)20-18(29-12-19(26)28-2)9-8-16(23)21(20)25-17/h4-9H,3,10,12H2,1-2H3,(H,25,27)
InChIKeyIAYYAMDSNJOQRW-UHFFFAOYSA-N
XLogP3.76
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
CID 68783860
methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate
CID 66717579
ethyl 2-[3-[(4-cyanophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetate
CID 91050170
methyl 2-[8-chloro-2-methoxy-4-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
CID 67455341
methyl 2-[8-chloro-1,4-dimethyl-2-oxo-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-5-yl]oxyacetate
CID 68608863
methyl 2-[4-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]phenoxy]acetate
CID 54458917
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
methyl 2-[[3-[(4-chloro-2-fluorophenyl)methyl]-8-fluoro-4-methyl-2-oxo-1H-quinolin-5-yl]oxy]acetate
CID 68781661
2-(2-chloro-4-cyanophenoxy)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8977218
methyl 2-[5-chloro-2-[(4-chlorophenyl)methyl]quinolin-8-yl]oxyacetate
CID 68863621
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
2-(2-chloro-5-methylphenoxy)-N-(4-cyanophenyl)acetamide
CID 7642831

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate?
The IUPAC name of methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate (CID 66717628) is methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate is CCc1[nH]c2c(Cl)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate?
The InChIKey is IAYYAMDSNJOQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-3-17-15(10-13-4-6-14(11-24)7-5-13)22(27)20-18(29-12-19(26)28-2)9-8-16(23)21(20)25-17/h4-9H,3,10,12H2,1-2H3,(H,25,27).
What are the key properties of methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate?
methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate has a molecular weight of 410.86 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-chloro-3-[(4-cyanophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate is sourced from PubChem (CID 66717628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).